methyl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate

• ChemBase ID: 287575
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: O=C(c1cccc2c1CCNC2)OC
• Canonical SMILES: COC(=O)c1cccc2c1CCNC2
• InChI: InChI=1S/C11H13NO2/c1-14-11(13)10-4-2-3-8-7-12-6-5-9(8)10/h2-4,12H,5-7H2,1H3
• InChIKey: WVVZSRPWKJIQPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate
• IUPAC Traditional name: methyl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate
• Synonyms: Methyl 1,2,3,4-tetrahydroisoquinoline-5-carboxylate

Database IDs

• CAS Number: 939758-79-9
• MDL Number: MFCD08544281
• PubChem SID: 180673106
• PubChem CID: 16244395

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4922942
• LogD (pH = 7.4): -0.07050368
• Log P: 1.5749601
• Molar Refractivity: 54.6409 cm^3
• Polarizability: 20.985336 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%